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Ba2GaCl

Alexandria ALEX

Alex-ID: agm005757985 · 空间群: Cmcm (#63)

基础信息

化学式
Ba2GaCl
Alex-ID
agm005757985
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
286.72
ų
晶胞参数 a
4.5392
Å
晶胞参数 b
5.0097
Å
晶胞参数 c
12.8550
Å
α 角
101.24
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2GaCl
Ba
4.00 · 50.0%
Ga
2.00 · 25.0%
Cl
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1017
eV/atom
形成能
-1.2098
eV/atom
校正后总能量
-25.9361
eV
原始总能量
-25.9361
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0332
eV
费米能级态密度
6.1720
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_434_spg63

分解产物

Ba4Ga Ba2Ga2Cl BaCl2

计算时间

2023-07-11 22:17:18.520896

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757985).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005757985
data_agm005757985
_cell_length_a     4.53919
_cell_length_b     5.00967
_cell_length_c     12.85495
_cell_angle_alpha  101.23608
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.71658
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.75000 0.67701 0.35402 1.00000
  Ba2 Ba 0.25000 0.32299 0.64598 1.00000
  Ba3 Ba 0.75000 0.93624 0.87248 1.00000
  Ba4 Ba 0.25000 0.06376 0.12752 1.00000
  Ga1 Ga 0.25000 0.46681 0.93362 1.00000
  Ga2 Ga 0.75000 0.53319 0.06638 1.00000
  Cl1 Cl 0.25000 0.19364 0.38728 1.00000
  Cl2 Cl 0.75000 0.80636 0.61272 1.00000
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